Experiment: 5JDI

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2X9G

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP		298	Protein solution: 6 g/L in 20 mM Tris-HCl pH 7.5, 10 mM DTT; Crystallization buffer: 0.1 M sodium citrate pH 5, 2.25 M sodium acetate

Crystal Properties
Matthews coefficient	Solvent content
2.42	49.2

Symmetry
Space Group	P 1 21 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	PIXEL	DECTRIS PILATUS3 6M		2015-04-29	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I03	0.9184	Diamond	I03

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	Net I Over Average Sigma (I)	Redundancy	Number Reflections (All)	Number Reflections (Observed)	Observed Criterion Sigma (F)	Observed Criterion Sigma (I)	B (Isotropic) From Wilson Plot
1	1.38	57.7	99.7	0.059	9.6	3.1		204222		2

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.38	1.45	99.4		0.339	2.8	3

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	2x9g	1.38	57.7	193908	10084	99.63	0.1168	0.115	0.15046	RANDOM	15.672

Temperature Factor Modeling
Anisotropic B[1][1]	Anisotropic B[1][2]	Anisotropic B[1][3]	Anisotropic B[2][2]	Anisotropic B[2][3]	Anisotropic B[3][3]
0.01		0.01	-0.02

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.924
r_sphericity_free	32.332
r_dihedral_angle_4_deg	18.261
r_sphericity_bonded	11.965
r_dihedral_angle_3_deg	11.898
r_rigid_bond_restr	7.249
r_dihedral_angle_1_deg	7.019
r_long_range_B_refined	3.851
r_long_range_B_other	3.851
r_scangle_other	3.445

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.924
r_sphericity_free	32.332
r_dihedral_angle_4_deg	18.261
r_sphericity_bonded	11.965
r_dihedral_angle_3_deg	11.898
r_rigid_bond_restr	7.249
r_dihedral_angle_1_deg	7.019
r_long_range_B_refined	3.851
r_long_range_B_other	3.851
r_scangle_other	3.445
r_scbond_it	2.975
r_scbond_other	2.975
r_mcangle_it	2.542
r_mcangle_other	2.542
r_angle_refined_deg	2.391
r_mcbond_it	2.38
r_mcbond_other	2.38
r_angle_other_deg	1.192
r_chiral_restr	0.167
r_bond_refined_d	0.027
r_gen_planes_refined	0.014
r_bond_other_d	0.003
r_gen_planes_other	0.002
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_scangle_it